[DFTB-Plus-User] PDOS in two components' systems

[R.Perez Garcia]

  Dear Mr. S. Nénon, 
 
I will try to follow your indications and if I get lost at some point I 
would gladly accept your invitation and contact you directly.
 
Thank you very much already, R

On 06-08-12, SN Ism  <s.nenon at ism.u-bordeaux1.fr> wrote:
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> Good afternoon,
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>       I had the same problem. 
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>       The solution is to do it 'by hand'. The 'eigenvec.out' file
>       contains the contribution to the DOS for each orbital of each atom
>       (last column), eventually sorted by k points.
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>       The best way to do it is to sum those contributions, and to write
>       a band.out file for each 'fragment' by selecting atoms with their
>       number. This file can then be treated with the python dos package
>       delivered with dftb+.
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>       If my explanation isn't clear enough, don't hesitate to contact me
>       to discuss about this.
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>       Best regards
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>       S. Nénon
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>       On 05/08/2012 10:11, R.Perez Garcia wrote:
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> >       Dear all,
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> >       Following the recipes by prof. Aradi, it was possible to calculate
> >       the PDOS for each orbital for each atom of the system I am
> >       working: A fullerene and a polymer. It gives quite a lot of
> >       information, but in order to analyse the results thoughtfully this
> >       is not enough.
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> >       What I would like is to be able to differentiate (somehow) if the
> >       atom is in the fullerene or in the polymer and to see the PDOS
> >       confronted to the total DOS, simultaneusly.
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> >       Is that possible? If so, could you give me some information about
> >       it, please.
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> >       Thank you very much in advance.
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> >       Best regards: R
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> > DFTB-Plus-User at dftb-plus.info
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> > 
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